Northern Kentucky University
Comparison of Two Virtual Screening Techniques for the Discovery of Novel SERCA Inhibitors
Institution
Northern Kentucky University
Faculty Advisor/ Mentor
Stefan Paula
Abstract
Inhibitors of the enzyme sarco/endoplasmic reticulum calcium ATPase (SERCA) are valuable tools for the study of the enzyme’s physiological role. They also bear the potential of being developed into a promising new class of anti-cancer agents. Here, we describe the use of two different computational methods to virtually screen a large compound library for novel SERCA inhibitors. Using a docking-based protocol and an approach using recursive partitioning, we screened the same compound library. To test the performance of both screening methods, we took the top-ranked candidates from each screen and measured their inhibitory potencies for SERCA, using bioassays.
Comparison of Two Virtual Screening Techniques for the Discovery of Novel SERCA Inhibitors
Inhibitors of the enzyme sarco/endoplasmic reticulum calcium ATPase (SERCA) are valuable tools for the study of the enzyme’s physiological role. They also bear the potential of being developed into a promising new class of anti-cancer agents. Here, we describe the use of two different computational methods to virtually screen a large compound library for novel SERCA inhibitors. Using a docking-based protocol and an approach using recursive partitioning, we screened the same compound library. To test the performance of both screening methods, we took the top-ranked candidates from each screen and measured their inhibitory potencies for SERCA, using bioassays.